CID 454587

144790-67-0

Structural Information

Molecular Formula
C32H24N2O22S8
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C=C6S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H24N2O22S8/c35-57(36,33-27-13-23(59(39,40)41)9-19-11-25(61(45,46)47)15-29(31(19)27)63(51,52)53)21-5-1-17(2-6-21)18-3-7-22(8-4-18)58(37,38)34-28-14-24(60(42,43)44)10-20-12-26(62(48,49)50)16-30(32(20)28)64(54,55)56/h1-16,33-34H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
OOTNQRLFHDJNNE-UHFFFAOYSA-N
Compound name
8-[[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)sulfamoyl]phenyl]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1043.8586 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1044.8659 248.0
[M+Na]+ 1066.8478 263.6
[M-H]- 1042.8513 255.4
[M+NH4]+ 1061.8924 256.0
[M+K]+ 1082.8218 249.2
[M+H-H2O]+ 1026.8559 243.3
[M+HCOO]- 1088.8568 257.3
[M+CH3COO]- 1102.8725 259.8
[M+Na-2H]- 1064.8333 265.1
[M]+ 1043.8581 282.2
[M]- 1043.8591 282.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.